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OrgMassSpecR (version 0.4-4)

Organic Mass Spectrometry

Description

Organic/biological mass spectrometry data analysis.

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Version

Install

install.packages('OrgMassSpecR')

Monthly Downloads

500

Version

0.4-4

License

BSD_2_clause + file LICENSE

Maintainer

Nathan Dodder

Last Published

May 23rd, 2014

Functions in OrgMassSpecR (0.4-4)

example.chromatogram.single

Example Chromatograms

ReadMspFile

Read in a MSP Formatted Mass Spectrum

example.spectrum.peptide

Example Peptide Fragmentation Spectrum

DeadVolume

Internal volume of tubing.

FlowTime

Solvent transit time.

DrawChromatogram

Plot a Chromatogram

example.spectrum.labeled

Example MALDI-TOF Spectrum of Nitrogen-15 Labeled Peptide

SpectrumSimilarity

Similarity Between Two Mass Spectra

ReadMspDirectory

Read in MSP Formatted Mass Spectra

IsotopicDistributionN

Isotopic Distribution of a Nitrogen-15 Labeled Peptide.

MolecularWeight

Calculate the molecular weight of an organic molecule.

PeptideSpectrum

Plot Annotated Peptide Fragmentation Mass Spectrum

example.spectrum.unknown

Example EI Fragmentation Spectra

OrgMassSpecR-package

Organic Mass Spectrometry

FragmentPeptide

Predict Peptide Fragment Ions

ListFormula

Convert an Elemental Formula to a List

ExchangeableAmides

Determine the Number of Backbone Amide Hydrogens

MonoisotopicMass

Calculate the monoisotopic mass or monoisotopic m/z value of an organic molecule.

IsotopicDistribution

Isotopic Distribution of an Organic Molecule.

example.sequence

Human Serum Albumin Amino Acid Sequence

Digest

Predict Peptides Resulting from Enzymatic Digest

ConvertPeptide

Convert peptide sequence.

WriteMspFile

Write Spectra to the NIST MSP Text Format

IsotopicDistributionHDX

Isotopic Distribution of a Peptide Undergoing H-D Exchange

RetentionIndex

Non-Isothermal Retention Index Calculation

ConvertConcentration

Convert Concentration Basis